[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate

C30H38N6O5S — CID 78109762

IUPAC[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
SMILESCc1cccc(CN(C(=O)c2ccc(Nc3ncc(C(N)=O)c(NC(C)C(C)C)n3)cc2OS(C)(=O)=O)C2CC2)c1C
InChIInChI=1S/C30H38N6O5S/c1-17(2)20(5)33-28-25(27(31)37)15-32-30(35-28)34-22-10-13-24(26(14-22)41-42(6,39)40)29(38)36(23-11-12-23)16-21-9-7-8-18(3)19(21)4/h7-10,13-15,17,20,23H,11-12,16H2,1-6H3,(H2,31,37)(H2,32,33,34,35)
InChIKeyAKSYDIWOBSRXLS-UHFFFAOYSA-N
MW594.74 g/mol
LogP4.54
Rot. Bonds12

About [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate

[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate (PubChem CID 78109762) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
PubChem CID78109762
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Name[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
SMILESCc1cccc(CN(C(=O)c2ccc(Nc3ncc(C(N)=O)c(NC(C)C(C)C)n3)cc2OS(C)(=O)=O)C2CC2)c1C
InChIInChI=1S/C30H38N6O5S/c1-17(2)20(5)33-28-25(27(31)37)15-32-30(35-28)34-22-10-13-24(26(14-22)41-42(6,39)40)29(38)36(23-11-12-23)16-21-9-7-8-18(3)19(21)4/h7-10,13-15,17,20,23H,11-12,16H2,1-6H3,(H2,31,37)(H2,32,33,34,35)
InChIKeyAKSYDIWOBSRXLS-UHFFFAOYSA-N
XLogP4.54
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate?
The IUPAC name of [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate (CID 78109762) is [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate.
What is the SMILES notation for [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate?
The canonical SMILES for [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate is Cc1cccc(CN(C(=O)c2ccc(Nc3ncc(C(N)=O)c(NC(C)C(C)C)n3)cc2OS(C)(=O)=O)C2CC2)c1C.
What is the InChIKey of [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate?
The InChIKey is AKSYDIWOBSRXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-17(2)20(5)33-28-25(27(31)37)15-32-30(35-28)34-22-10-13-24(26(14-22)41-42(6,39)40)29(38)36(23-11-12-23)16-21-9-7-8-18(3)19(21)4/h7-10,13-15,17,20,23H,11-12,16H2,1-6H3,(H2,31,37)(H2,32,33,34,35).
What are the key properties of [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate?
[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate has a molecular weight of 594.74 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 78109762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).